acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine

C43H76N6O8S — CID 168969081

About acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine

acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine (PubChem CID 168969081) has the molecular formula C43H76N6O8S and a molecular weight of 837.18 g/mol. Its IUPAC name is acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine.

Molecular Properties

• Compound Name: acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine
• PubChem CID: 168969081
• Molecular Formula: C43H76N6O8S
• Molecular Weight: 837.18 g/mol
• Exact Mass: 836.54
• IUPAC Name: acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine
• SMILES: C1CCNCC1.CC=O.CCCCCON(C(=O)CCCC)C(CC(OC)c1nc(C=O)cs1)C(C)C.CNC(Cc1ccc(N)cc1)CC(C)(C)C(=O)O.NC=O
• InChI: InChI=1S/C21H36N2O4S.C14H22N2O2.C5H11N.C2H4O.CH3NO/c1-6-8-10-12-27-23(20(25)11-9-7-2)18(16(3)4)13-19(26-5)21-22-17(14-24)15-28-21;1-14(2,13(17)18)9-12(16-3)8-10-4-6-11(15)7-5-10;1-2-4-6-5-3-1;1-2-3;2-1-3/h14-16,18-19H,6-13H2,1-5H3;4-7,12,16H,8-9,15H2,1-3H3,(H,17,18);6H,1-5H2;2H,1H3;1H,(H2,2,3)
• InChIKey: FDABKXKJXWTVPU-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 216.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.18
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine?

The IUPAC name of acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine (CID 168969081) is acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine.

What is the SMILES notation for acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine?

The canonical SMILES for acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine is C1CCNCC1.CC=O.CCCCCON(C(=O)CCCC)C(CC(OC)c1nc(C=O)cs1)C(C)C.CNC(Cc1ccc(N)cc1)CC(C)(C)C(=O)O.NC=O.

What is the InChIKey of acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine?

The InChIKey is FDABKXKJXWTVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O4S.C14H22N2O2.C5H11N.C2H4O.CH3NO/c1-6-8-10-12-27-23(20(25)11-9-7-2)18(16(3)4)13-19(26-5)21-22-17(14-24)15-28-21;1-14(2,13(17)18)9-12(16-3)8-10-4-6-11(15)7-5-10;1-2-4-6-5-3-1;1-2-3;2-1-3/h14-16,18-19H,6-13H2,1-5H3;4-7,12,16H,8-9,15H2,1-3H3,(H,17,18);6H,1-5H2;2H,1H3;1H,(H2,2,3).

What are the key properties of acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine?

acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine has a molecular weight of 837.18 g/mol, XLogP of 7.17, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;formamide;N-[1-(4-formyl-1,3-thiazol-2-yl)-1-methoxy-4-methylpentan-3-yl]-N-pentoxypentanamide;piperidine is sourced from PubChem (CID 168969081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).